| Abstract Scope |
SrTiO3, can be plastically deformable through dislocation slip without cracking. These dislocations carry high local stresses/strain, which may largely enhance the ion mobility and in turn, the material’s ionic conductivity. However, the limit of a plasticity-induced ionic transport enhancement is not achieved yet due to the lack of a commonly agreed knowledge on how ions hop nearby the complex defects, e.g., the dislocation pileup at a GB in SrTiO3, which spans from nano- to micro-meter level. To meet this challenge, here we present atomistic as well as concurrent atomistic-continuum computer simulations to probe the mechanisms underlying the interaction between the dislocation-mediated plastic flow and interstitial ion hopping along the buried GBs in SrTiO3. We will: (i) quantify the correlation between the defect-induced stresses, the local structure distortion and the ion mobility; (ii) identify the decisive factor that dictates the diffusivities of non-equilibrium GBs with long-range heterogeneities. |